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BeFeH6

Alexandria ALEX

Alex-ID: agm076168097 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BeFeH6
Alex-ID
agm076168097
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
44.71
ų
Cell a
3.0803
Å
Cell b
4.1478
Å
Cell c
4.1332
Å
α angle
91.26
°
β angle
111.88
°
γ angle
111.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFeH6
Be
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-31.6733
eV
Raw total energy
-31.6733
eV

Electronic Structure

Indirect band gap
0.4968
eV
Direct band gap
0.7288
eV
DOS at Fermi level
-0.0630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_504_spg2

Decomposition

H2 Be3FeH8 FeH

Computed at

2025-06-25 17:36:38

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076168097).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm076168097
data_agm076168097
_cell_length_a     3.08030
_cell_length_b     4.14784
_cell_length_c     4.13318
_cell_angle_alpha  91.25767
_cell_angle_beta   111.87965
_cell_angle_gamma  111.79692
_cell_volume       44.70612
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.94242 0.99414 0.89120 1.00000
  Fe1 Fe 0.42200 0.28039 0.56353 1.00000
  H1 H 0.40967 0.00388 0.81578 1.00000
  H2 H 0.02032 0.37633 0.66439 1.00000
  H3 H 0.10358 0.93435 0.27257 1.00000
  H4 H 0.74152 0.58038 0.90273 1.00000
  H5 H 0.33600 0.44779 0.22366 1.00000
  H6 H 0.52450 0.63272 0.41612 1.00000
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